#------------------------------------------------------------------------------
#$Date: 2012-07-03 17:13:23 +0300 (Tue, 03 Jul 2012) $
#$Revision: 61370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/77/1507767.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1507767
loop_
_publ_author_name
'Le Bail, A'
_publ_section_title
;
 Crystal structure of NaAlF4, a new aristotype
;
_journal_issue                   4
_journal_name_full               'Powder Diffraction'
_journal_page_first              301
_journal_page_last               305
_journal_volume                  24
_journal_year                    2009
_chemical_formula_sum            'Al F4 Na'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   3.6121(3)
_cell_length_b                   14.9520(12)
_cell_length_c                   5.2692(4)
_cell_measurement_temperature    293(2)
_cell_volume                     284.58(4)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           X-ray
_diffrn_source_target            Cu
_[local]_cod_data_source_file    NaAlF4.cif
_[local]_cod_data_source_block   NaAlF4
_[local]_cod_chemical_formula_sum_orig 'Al1 F4 Na1'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (6 times).

'_geom_angle_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               1507767
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
-x,y,-z+1/2
-x,-y,z+1/2
-x,-y,-z
-x,y,z
x,-y,z+1/2
x,y,-z+1/2
x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
-x+1/2,-y+1/2,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,z+1/2
x+1/2,y+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
Na 0.00000 0.3083(3) 0.25000 0.0491(13) 1.00000
Al 0.00000 0.0822(2) 0.25000 0.0184(9) 1.00000
F1 0.00000 0.1672(2) 0.5038(4) 0.0474(9) 1.00000
F2 0.00000 0.00000 0.00000 0.0474(9) 1.00000
F3 0.00000 0.5827(4) 0.25000 0.0474(9) 1.00000
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Al F1 92.90(19) 2_555 3_556 y
F1 Al F2 179.47(19) 2_555 4_555 y
F1 Al F2 86.56(17) 2_555 5_556 y
F1 Al F3 89.84(18) 2_555 6_555 y
F2 Al F2 93.97(9) 4_555 5_556 y
F2 Al F3 90.16(15) 4_555 6_555 y
F3 Al F3 179.52(17) 6_555 7_655 y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al F2 1.802(2) . y
Al F3 1.806(2) 9_445 y
Al F1 1.845(3) . y
Na F1 2.254(2) 10_456 y
Na F1 2.498(5) . y
Na F3 3.098(4) 2_565 y